GENERAL INFO

Title: /adducts frq_optTS_bph3_w_-1_1
Browse item: https://iochem.udg.edu:443/browse/handle/100/4638
Program: Orca 5.0.2 - RELEASE
Author: Martins, Frederico
Formula: C50H59BClN2P4W
Calculation type: Single point Minimum
Method: DFT ( BP86 )

JOB |

Atomic coordinates [Å]

Atom x y z BASIS SET
TYPE (Primitive) / [Contracted]

MOLECULAR INFO
Multiplicity 1
Charge -1

Bond distances

Atom1 Atom2 Distance
W1 Cl3 2.602261
W1 P6 2.504517
W1 P5 2.493356
W1 P7 2.479466
W1 P4 2.475016
W1 N8 1.856533
H2 C15 1.098663
P4 C15 1.851360
P4 C16 1.845215
P4 C14 1.838410
P5 C22 1.848716
P5 C24 1.848178
P5 C23 1.843117
P6 C32 1.850692
P6 C30 1.850092
P6 C31 1.835538
P7 C39 1.859755
P7 C40 1.848963
P7 C38 1.846584
N8 N9 1.211503
N9 B85 1.570333
H10 C15 1.096417
H11 C15 1.096681
H12 C17 1.089443
H13 C18 1.091754
C14 H84 1.099027
C14 H82 1.094480
C14 H83 1.093187
C16 C21 1.405717
C16 C17 1.402139
C17 C18 1.398448
C18 C19 1.397132
C19 C20 1.400243
C19 H46 1.091300
C20 C21 1.394670
C20 H47 1.091714
C21 H48 1.092624
C22 H49 1.099017
C22 H50 1.096116
C22 H51 1.093978
C23 H53 1.098944
C23 H52 1.096141
C23 H54 1.095841
C24 C29 1.404679
C24 C25 1.402743
C25 C26 1.399194
C25 H55 1.090812
C26 C27 1.397637
C26 H56 1.091908
C27 C28 1.398781
C27 H57 1.091452
C28 C29 1.394953
C28 H58 1.091896
C29 H59 1.089275
C30 H60 1.098783
C30 H62 1.097106
C30 H61 1.095284
C31 H63 1.098315
C31 H64 1.096493
C31 H65 1.094737
C32 C33 1.404516
C32 C37 1.401075
C33 C34 1.395759
C33 H66 1.092752
C34 C35 1.398819
C34 H67 1.091969
C35 C36 1.396544
C35 H68 1.091502
C36 C37 1.396998
C36 H69 1.091528
C37 H70 1.088876
C38 H72 1.098295
C38 H71 1.096479
C38 H73 1.094839
C39 H76 1.099176
C39 H74 1.097112
C39 H75 1.096032
C40 C45 1.403031
C40 C41 1.401460
C41 C42 1.397026
C41 H77 1.090415
C42 C43 1.397597
C42 H78 1.091830
C43 C44 1.397991
C43 H79 1.091567
C44 C45 1.396270
C44 H80 1.091963
C45 H81 1.091363
B85 C86 1.636829
B85 C97 1.634575
B85 C108 1.632257
C86 C87 1.410072
C86 C88 1.408267
C87 C89 1.397698
C87 H92 1.092515
C88 C90 1.399002
C88 H93 1.090760
C89 C91 1.399391
C89 H94 1.092900
C90 C91 1.397345
C90 H95 1.092472
C91 H96 1.091901
C97 C99 1.408402
C97 C98 1.406366
C98 C100 1.400909
C98 H103 1.093294
C99 C101 1.397848
C99 H104 1.094441
C100 C102 1.397893
C100 H105 1.093287
C101 C102 1.401085
C101 H106 1.093084
C102 H107 1.092161
C108 C109 1.409419
C108 C110 1.407873
C109 C111 1.399847
C109 H114 1.092703
C110 C112 1.398032
C110 H115 1.092130
C111 C113 1.398610
C111 H116 1.093116
C112 C113 1.399076
C112 H117 1.093020
C113 H118 1.092010

Solvation input

CPCM Dielectric -0.07439894Eh

Parameters:
Epsilon 9.0800
Refrac 1.4240
Epsilon function type CPCM

Radii (Å):
W 2.4000
H 1.3200
Cl 2.1000
P 2.1600
N 1.8600
C 2.0400
B 2.3040

Total SCF energy

Value Units
Total Energy -3969.34594195 Eh
Nuclear Repulsion 11234.88727376 Eh
Electronic Energy -15204.23321571 Eh
One Electron Energy -27904.76244904 Eh
Two Electron Energy 12700.52923332 Eh
Potential Energy -7880.58535407 Eh
Kinetic Energy 3911.23941212 Eh
Virial Ratio 2.01485630

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
-1

Dipole moment

NUC ELEC TOTAL
x 57.72644 -59.46742 -1.74098
y -182.46263 185.11836 2.65573
z 31.62910 -31.51368 0.11542
μ [Debye] 8.07686

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -3969.34594195 Eh
Final Single Point Energy -3969.71809247
CPCM Dielectric -0.07439894 Eh
Nuclear Repulsion 11234.88727376 Eh
Zero point vibrational energy 0.93353328 Eh
Total enthalpy -3968.71835788 Eh
Final Gibbs free energy -3968.87193251 Eh

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